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Arctigenin
CAS: 7770-78-7 | C21H24O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
7770-78-7
Molecular Formula:
C21H24O6
Molecular Mass:
372.42 g/mol
Names and Synonyms:
Arctigenin
2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-
2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R-trans)-
(3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone
Arctigenin
(-)-Arctigenin
Arctidine
Identifiers:
SMILES:
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChI:
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Key Properties
Melting Point
100-101 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.42 g/mol | CAS Common Chemistry |
| 372.4170000000001 g/mol | RDKit | |
| 372.15728848799995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Arctigenin | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NQWVSMVXKMHKTF-JKSUJKDBSA-N | CAS Common Chemistry |
| Melting Point | 100-101 °C | CAS Common Chemistry |
| Name | (-)-Arctigenin | CAS Common Chemistry |
| Arctigenin | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.22000000000001 Ų | RDKit |
| LogP | 2.992400000000002 | RDKit |
| Molar Refractivity | 99.55180000000006 | RDKit |
